ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate

C21H23F2NO3 — CID 59718735

IUPACethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(n(Cc3ccc(F)cc3F)c1=O)CCCCCC2
InChIInChI=1S/C21H23F2NO3/c1-2-27-21(26)17-11-14-7-5-3-4-6-8-19(14)24(20(17)25)13-15-9-10-16(22)12-18(15)23/h9-12H,2-8,13H2,1H3
InChIKeySNNLTKLEOQZWSV-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.01
Rot. Bonds4

About ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate

ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate (PubChem CID 59718735) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate
PubChem CID59718735
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nameethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(n(Cc3ccc(F)cc3F)c1=O)CCCCCC2
InChIInChI=1S/C21H23F2NO3/c1-2-27-21(26)17-11-14-7-5-3-4-6-8-19(14)24(20(17)25)13-15-9-10-16(22)12-18(15)23/h9-12H,2-8,13H2,1H3
InChIKeySNNLTKLEOQZWSV-UHFFFAOYSA-N
XLogP4.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate (CID 59718735) is ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(n(Cc3ccc(F)cc3F)c1=O)CCCCCC2.
What is the InChIKey of ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate?
The InChIKey is SNNLTKLEOQZWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-2-27-21(26)17-11-14-7-5-3-4-6-8-19(14)24(20(17)25)13-15-9-10-16(22)12-18(15)23/h9-12H,2-8,13H2,1H3.
What are the key properties of ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate?
ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylate is sourced from PubChem (CID 59718735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).